LAMMPS (24 Dec 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
  using 1 OpenMP thread(s) per MPI task
# Initialization
units           metal
boundary        p p p
atom_style      charge
processors      * * 1     # domain decomposition over x and y

# System and atom definition
# we use different molecule ids for each layer of hBN
# so that inter- and intra-layer
# interactions can be specified separately
read_data       hBN-monolayer-5nm.data
Reading data file ...
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (46.152980 48.443364 100.00000)
  2 by 2 by 1 MPI processor grid
  reading atoms ...
  880 atoms
  read_data CPU = 0.010 seconds
mass            1 10.8110   # boron mass (g/mole) | membrane
mass            2 14.0067   # nitrogen mass (g/mole) | adsorbate

######################## Potential defition ########################
pair_style  tersoff shift 0.05
pair_coeff  * * BNC.tersoff B N
Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21
####################################################################
# Neighbor update settings
neighbor        2.0 bin
neigh_modify    every 1
neigh_modify    delay 0
neigh_modify    check yes

#### Simulation settings ####
timestep  	0.001
velocity  	all create 300.0 4928459 loop geom
fix       	thermostat all nve

############# Output ###############
thermo          100
thermo_style    custom step etotal pe ke temp
#thermo_modify   lost warn
thermo_modify   line one format float %20.16g lost warn

###### Run molecular dynamics ######
run 		1000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 23 24 49
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair tersoff, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.297 | 3.297 | 3.297 Mbytes
Step TotEng PotEng KinEng Temp 
       0   -6570.525999324095   -6604.611899560595    34.08590023650001    300.0000000000001 
     100   -6570.310828576847   -6584.788128201208    14.47729962436078    127.4189579026416 
     200   -6570.372315727983   -6587.981402302948    17.60908657496569    154.9827329140874 
     300   -6570.341402414288   -6587.005611017607    16.66420860331862    146.6665849019371 
     400   -6570.373381655087    -6587.81207434018    17.43869268509319    153.4830463396659 
     500   -6570.357279692746   -6587.139105628339    16.78182593559348    147.7017695219013 
     600   -6570.364533408483   -6588.199043380885    17.83450997240217    156.9667503160549 
     700   -6570.362000654081   -6587.514376495217    17.15237584113621    150.9630878644276 
     800   -6570.358394689017   -6587.200486866481    16.84209217746396    148.2321903831871 
     900   -6570.372035122433   -6588.096861613309    17.72482649087623     156.001393842279 
    1000   -6570.355748883587   -6587.399428461678     17.0436795780913    150.0064201898988 
Loop time of 0.32051 on 4 procs for 1000 steps with 880 atoms

Performance: 269.571 ns/day, 0.089 hours/ns, 3120.030 timesteps/s
97.8% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.24483    | 0.26461    | 0.28741    |   2.9 | 82.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026425   | 0.049039   | 0.068616   |   6.8 | 15.30
Output  | 0.000126   | 0.00016475 | 0.000248   |   0.0 |  0.05
Modify  | 0.002472   | 0.002794   | 0.002933   |   0.4 |  0.87
Other   |            | 0.003905   |            |       |  1.22

Nlocal:        220.000 ave         241 max         199 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Nghost:        563.000 ave         583 max         543 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Neighs:         0.00000 ave           0 max           0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:      3960.00 ave        4338 max        3582 min
Histogram: 1 0 0 0 1 1 0 0 0 1

Total # of neighbors = 15840
Ave neighs/atom = 18.000000
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
